logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC02838146

MMsINC code: MMs00723403

Type: Neutral
Formula: C21H24N2O2
SMILES:   O=C(NCC=C)c1ccccc1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H24N2O2/c1-5-14-22-20(25)17-8-6-7-9-18(17)23-19(24)15-10-12-16(13-11-15)21(2,3)4/h5-13H,1,14H2,2-4H3,(H,22,25)(H,23,24)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=96.6995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -6.01681  SlogP: 4.1522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324242  Sterimol/B1: 2.1005  Sterimol/B2: 4.79078  Sterimol/B3: 5.24384
  Sterimol/B4: 7.35965  Sterimol/L: 17.1638 
 
 Surface and Volume Properties
  Accessible surface: 627.663  Positive charged surface: 379.154  Negative charged surface: 248.509  Volume: 348.625
  Hydrophobic surface: 457.834  Hydrophilic surface: 169.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.